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Substance Name: 3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate
RN: 63716-96-1
InChIKey: GPWXGAXWESIXQU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H46-N2-O4.H2-O4-S.2H2-O

Molecular Weight

  • 776.943
 
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Names and Synonyms

Synonyms

  • Acetic acid, diphenyl-, ester with 3-quinuclidinol, hydrogen sulfate (2:1) dihydrate
  • Azabicyclo(2.2.1)octan-3-ol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate
  • Ro 2-3202/2

Systematic Name

  • 3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate

Registry Numbers

CAS Registry Number

  • 63716-96-1

System Generated Number

  • 0063716961

Molecular Formulas

Molecular Formula

  • C42-H46-N2-O4.H2-O4-S.2H2-O

Molecular Formula Fragments

  • C42-H46-N2-O4
  • COMPONENT
  • H2-O
  • H2-O4-S

Structure Descriptors

InChI

1S/2C21H23NO2.H2O4S.2H2O/c2*23-21(24-19-15-22-13-11-16(19)12-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-5(2,3)4;;/h2*1-10,16,19-20H,11-15H2;(H2,1,2,3,4);2*1H2

InChIKey

GPWXGAXWESIXQU-UHFFFAOYSA-N

Smiles

C(O[C@@H]1C2CCN(CC2)C1)(C(c1ccccc1)c1ccccc1)=O.S(=O)(=O)(O)O.O.O.C(O[C@@H]1C2CCN(CC2)C1)(C(c1ccccc1)c1ccccc1)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 20mg/kg (20mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 291, 1952.
mouse LD50 intraperitoneal 159mg/kg (159mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 284, 1952.
mouse LD50 intravenous 28mg/kg (28mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 284, 1952.